MMsINC Database Search


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MMsINC code: MMs00817320

Type: Neutral
Formula: C₂₂H₂₂ClN₃OS

SMILES:

Clc1ccccc1CN1CCN(CC1)c1ccc(NC(=O)c2sccc2)cc1

InChI:

InChI=1/C22H22ClN3OS/c23-20-5-2-1-4-17(20)16-25-11-13-26(14-12-25)19-9-7-18(8-10-19)24-22(27)21-6-3-15-28-21/h1-10,15H,11-14,16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.71 kcal/mol

Physical Properties
Molecular Weight: 411.957 g/mol	logS: -5.63787	SlogP: 5.2424	Reactive groups: 0

Topological Properties
Globularity: 0.04004	Sterimol/B1: 2.32362	Sterimol/B2: 3.29131	Sterimol/B3: 4.70386
Sterimol/B4: 6.16922	Sterimol/L: 21.0727

Surface and Volume Properties
Accessible surface: 673.855	Positive charged surface: 369.295	Negative charged surface: 304.561	Volume: 385.75
Hydrophobic surface: 613.91	Hydrophilic surface: 59.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00817321
CHEMBRIDGE-ZINC04978635